CID 473026

(4r)-n-[(2-chlorophenyl)methyl]-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C31H34ClN3O5S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4Cl)(C)C)O
InChI
InChI=1S/C31H34ClN3O5S/c1-19-22(13-9-15-25(19)36)28(38)34-24(16-20-10-5-4-6-11-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-7-8-14-23(21)32/h4-15,24,26-27,36-37H,16-18H2,1-3H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1
InChIKey
ZGQZLXSZBYZZLN-DOEKTCAHSA-N
Compound name
(4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

595.1908 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.19808 236.9
[M+Na]+ 618.18002 238.0
[M-H]- 594.18352 244.9
[M+NH4]+ 613.22462 240.8
[M+K]+ 634.15396 232.9
[M+H-H2O]+ 578.18806 229.1
[M+HCOO]- 640.18900 241.2
[M+CH3COO]- 654.20465 256.2
[M+Na-2H]- 616.16547 230.2
[M]+ 595.19025 239.8
[M]- 595.19135 239.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.